ReO3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-9761 · Space group: P6_322 (#182)

Materials Project API

Basic Information

Formula

ReO3

MP-ID

mp-9761

Elements

Sites

Density

8.4826

g/cm³

Volume

91.69

Å³

Cell a

4.8677

Cell b

4.8677

Cell c

4.4686

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_322

Point Group

622

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
21.07	4.2155	85.9	(1,0,-1,0)
21.07	4.2155	42.9	(1,-1,0,0)
29.12	3.0664	100.0	(1,-1,0,1)
29.12	3.0664	100.0	(1,0,-1,1)
29.12	3.0664	100.0	(1,-1,0,-1)
36.93	2.4338	27.2	(1,1,-2,0)
36.93	2.4338	27.2	(2,-1,-1,0)
36.93	2.4338	27.2	(1,-2,1,0)
40.37	2.2343	15.3	(0,0,0,2)
42.28	2.1374	2.1	(1,1,-2,-1)
42.28	2.1374	1.1	(2,-1,-1,1)
42.28	2.1374	2.1	(2,-1,-1,-1)
42.28	2.1374	1.1	(1,-2,1,-1)
42.91	2.1078	4.2	(2,0,-2,0)
42.91	2.1078	8.3	(2,-2,0,0)
45.97	1.9742	8.5	(1,-1,0,2)
45.97	1.9742	8.5	(1,0,-1,2)
45.97	1.9742	4.2	(0,1,-1,2)
45.97	1.9742	4.2	(1,-1,0,-2)
47.71	1.9063	13.1	(0,2,-2,-1)
47.71	1.9063	13.1	(2,-2,0,1)
47.71	1.9063	13.1	(2,0,-2,1)
47.71	1.9063	13.1	(2,0,-2,-1)
47.71	1.9063	13.1	(0,2,-2,1)

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Energy Properties

Formation Energy/atom

-2.02766

eV/atom

Energy/atom

-8.85066

eV/atom

Energy above Hull

0.1068

eV/atom

Uncorrected Energy

-19.1848

eV/atom

Volume/atom

11.46

Å³

c/a Ratio

0.9180

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

158.374

GPa

G_VRH

111.219

GPa

Young's Modulus E

270.368

GPa

Poisson Ratio ν

0.215

Pugh Ratio K/G

1.424

Vickers Hardness Est.

17.818

GPa

Ductility

Ductile

Anisotropy

1.105

Lame λ

84.228

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.650

Family

Binary Alloy

Matrix Element

O · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.1050

Homogeneous Poisson ν

0.2150

Debye Temperature

570.6

Sound Velocity

4,004.2

m/s

Homogeneity

0.2150

Related Tasks

Related computation task IDs (5)

aaadmnxb aaadsucs aaaeumkr aaafiiac aaagjcqb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9761

Reference Citation

The crystal structure and related material properties of ReO3 were obtained from the Materials Project database (MP-ID: mp-9761, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_ReO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86767197
_cell_length_b   4.86767001
_cell_length_c   4.46859966
_cell_angle_alpha   90.00013989
_cell_angle_beta   89.99992504
_cell_angle_gamma   119.99997733
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReO3
_chemical_formula_sum   'Re2 O6'
_cell_volume   91.69477979
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Re  Re0  1  0.66666749  0.33333418  0.75000017  1.0
  Re  Re1  1  0.33333486  0.66666680  0.25000011  1.0
  O  O2  1  0.62692903  -0.00000023  0.49999893  1.0
  O  O3  1  0.62692869  0.62692889  0.00000082  1.0
  O  O4  1  0.37307020  -0.00000054  0.00000060  1.0
  O  O5  1  0.37307058  0.37307102  0.49999969  1.0
  O  O6  1  -0.00000047  0.62692928  0.50000191  1.0
  O  O7  1  -0.00000038  0.37307060  0.99999776  1.0

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